PubChemLite - Nsc690398 (C23H24ClNO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(CN2CC=C(C1C2)C3=CC=C(C=C3)Cl)C4=CC(=C(C=C4S(=O)(=O)O)OC)OC

InChI

InChI=1S/C23H24ClNO5S/c1-14-19-12-25(9-8-17(19)15-4-6-16(24)7-5-15)13-20(14)18-10-21(29-2)22(30-3)11-23(18)31(26,27)28/h4-8,10-11,19H,9,12-13H2,1-3H3,(H,26,27,28)

InChIKey

AJRJLOQSWBKZCW-UHFFFAOYSA-N

Compound name

2-[6-(4-chlorophenyl)-4-methyl-1-azabicyclo[3.3.1]nona-3,6-dien-3-yl]-4,5-dimethoxybenzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	462.11366	206.3
[M+Na]+	484.09560	214.8
[M-H]-	460.09910	212.9
[M+NH4]+	479.14020	215.9
[M+K]+	500.06954	209.1
[M+H-H2O]+	444.10364	198.1
[M+HCOO]-	506.10458	211.4
[M+CH3COO]-	520.12023	230.2
[M+Na-2H]-	482.08105	207.4
[M]+	461.10583	213.6
[M]-	461.10693	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.11366

206.3

[M+Na]+

484.09560

214.8

[M-H]-

460.09910

212.9

[M+NH4]+

479.14020

215.9

[M+K]+

500.06954

209.1

[M+H-H2O]+

444.10364

198.1

[M+HCOO]-

506.10458

211.4

[M+CH3COO]-

520.12023

230.2

[M+Na-2H]-

482.08105

207.4

[M]+

461.10583

213.6

[M]-

461.10693

213.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc690398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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